GENERAL INFO

Title: /Catalytic_cycle/ZnMg TS3a_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216008
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C37H53IMgN4O8Zn
Calculation type: Geometry optimization TS
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Mg1 N17 2.191811
Mg1 N9 2.174956
Mg1 O3 2.064889
Mg1 O24 2.042247
Mg1 O87 2.035023
Zn2 O3 2.159453
Zn2 N29 2.126466
Zn2 O24 2.124777
Zn2 N37 2.113489
Zn2 O88 2.007234
O3 C4 1.336314
C4 C5 1.431462
C4 C42 1.428867
C5 C6 1.502908
C5 C45 1.405851
C6 N9 1.484154
C6 H7 1.113337
C6 H8 1.111900
N9 C11 1.474572
N9 H10 1.033903
C11 C58 1.527381
C11 H13 1.115491
C11 H12 1.110898
C14 C58 1.526436
C14 N17 1.477158
C14 H15 1.115272
C14 H16 1.110924
N17 C19 1.485103
N17 H18 1.033735
C19 C22 1.504928
C19 H21 1.113035
C19 H20 1.112600
C22 C23 1.430937
C22 C47 1.406615
C23 C25 1.429050
C23 O24 1.334057
C25 C26 1.503397
C25 C49 1.407359
C26 N29 1.484518
C26 H27 1.112784
C26 H28 1.112503
N29 C31 1.475442
N29 H30 1.034602
C31 C59 1.524838
C31 H33 1.114825
C31 H32 1.111013
C34 C59 1.525416
C34 N37 1.475112
C34 H35 1.114743
C34 H36 1.111178
N37 C39 1.484806
N37 H38 1.035674
C39 C42 1.501417
C39 H41 1.112280
C39 H40 1.111514
C42 C43 1.407404
C43 C60 1.401856
C43 H44 1.102352
C45 C60 1.401841
C45 H46 1.102339
C47 C61 1.402401
C47 H48 1.102388
C49 C61 1.401488
C49 H50 1.102363
O51 C64 1.453206
O51 C52 1.357922
C52 C54 1.504561
C52 O53 1.221286
C54 H57 1.110798
C54 H55 1.105032
C54 H56 1.103416
C58 H81 1.113162
C58 H80 1.109713
C59 H83 1.112994
C59 H82 1.109400
C60 H79 1.099932
C61 H84 1.100020
O62 C63 1.449458
O62 C85 1.373773
C63 C65 1.535118
C63 C64 1.531358
C63 H66 1.110617
C64 C67 1.533340
C64 H68 1.105620
C65 C69 1.534787
C65 H70 1.109813
C65 H71 1.107742
C67 C72 1.534048
C67 H73 1.112506
C67 H74 1.109052
C69 C72 1.534729
C69 H76 1.113480
C69 H75 1.109938
C72 H78 1.112617
C72 H77 1.109919
C85 O86 1.265098
C85 O87 1.265069
O88 C91 1.437204
C89 C92 1.496730
C89 C91 1.477985
C89 H90 1.093971
C91 C101 1.533128
C91 H104 1.108386
C92 C103 1.536801
C92 H93 1.111857
C92 H94 1.110677
H95 C103 1.110675
H96 C103 1.109701
H97 C102 1.110109
H98 C102 1.112890
H99 C101 1.111495
H100 C101 1.107273
C101 C102 1.539557
C102 C103 1.533604

Solvation input

CPCM Dielectric -0.02293259Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Mg 1.7300
Zn 2.1000
O 2.2940
C 1.8500
H 1.2000
N 1.8900
I 1.9800

Total SCF energy

Value Units
Total Energy -4538.68731898 Eh
Nuclear Repulsion 10436.13328910 Eh
Electronic Energy -14974.82060808 Eh
One Electron Energy -27180.23602574 Eh
Two Electron Energy 12205.41541766 Eh
Potential Energy -8862.36060772 Eh
Kinetic Energy 4323.67328875 Eh
Virial Ratio 2.04972948
Dispersion correction -0.297723297 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 285.76303 -284.49193 1.27110
y -141.76403 141.27468 -0.48935
z 1.18758 -1.14432 0.04325
μ [Debye] 3.46379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4538.68731898 Eh
Final Single Point Energy -4538.98938485
CPCM Dielectric -0.02293259 Eh
Nuclear Repulsion 10436.1332891 Eh
Zero point vibrational energy 0.85753345 Eh
Dispersion correction -0.297723297 Eh

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